1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

C23H28N4O3 — CID 111380177

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-24-23(25-12-11-17-7-10-20-21(14-17)30-16-29-20)26-15-18-5-8-19(9-6-18)27-13-3-2-4-22(27)28/h5-10,14H,2-4,11-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyXESDAVAWRGMLHN-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111380177) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111380177
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-24-23(25-12-11-17-7-10-20-21(14-17)30-16-29-20)26-15-18-5-8-19(9-6-18)27-13-3-2-4-22(27)28/h5-10,14H,2-4,11-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyXESDAVAWRGMLHN-UHFFFAOYSA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380038
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111214270
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668338
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
N-methyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631542
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
N-[4-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111413531
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111247492
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (CID 111380177) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is XESDAVAWRGMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-24-23(25-12-11-17-7-10-20-21(14-17)30-16-29-20)26-15-18-5-8-19(9-6-18)27-13-3-2-4-22(27)28/h5-10,14H,2-4,11-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 408.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).